Affordable Access

Publisher Website

Electronic states of PN+obtained by configuration-interaction studies

Authors
Journal
Chemical Physics
0301-0104
Publisher
Elsevier
Publication Date
Volume
120
Issue
3
Identifiers
DOI: 10.1016/0301-0104(88)87224-0

Abstract

Abstract Potential curves were calculated for eighteen low-lying doublet and quartet states of PN +, using configuration-interaction methods and double-zeta plus polarization and diffuse basis sets. Spectroscopic constants were evaluated for fourteen stable states. The X 2Σ + ground state lies very close to A 2Π (0.34 eV calculated). The 2 2Σ + state has two shallow minima of similar energy, being due to σ* → σ at smaller R, and π → π* at larger R. For N 2 +, σ* → σ is much lower in energy than π → π*, whereas the opposite situation applies to P 2 +.

There are no comments yet on this publication. Be the first to share your thoughts.